1-(3-chlorophenyl)-N'-(cyclobutylmethyl)-N'-ethylpropane-1,3-diamine

C16H25ClN2 — CID 107401696

IUPAC1-(3-chlorophenyl)-N'-(cyclobutylmethyl)-N'-ethylpropane-1,3-diamine
SMILESCCN(CCC(N)c1cccc(Cl)c1)CC1CCC1
InChIInChI=1S/C16H25ClN2/c1-2-19(12-13-5-3-6-13)10-9-16(18)14-7-4-8-15(17)11-14/h4,7-8,11,13,16H,2-3,5-6,9-10,12,18H2,1H3
InChIKeyKEEYQYDGKPAYBG-UHFFFAOYSA-N
MW280.84 g/mol
LogP3.85
Rot. Bonds7

About 1-(3-chlorophenyl)-N'-(cyclobutylmethyl)-N'-ethylpropane-1,3-diamine

1-(3-chlorophenyl)-N'-(cyclobutylmethyl)-N'-ethylpropane-1,3-diamine (PubChem CID 107401696) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N'-(cyclobutylmethyl)-N'-ethylpropane-1,3-diamine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N'-(cyclobutylmethyl)-N'-ethylpropane-1,3-diamine
PubChem CID107401696
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name1-(3-chlorophenyl)-N'-(cyclobutylmethyl)-N'-ethylpropane-1,3-diamine
SMILESCCN(CCC(N)c1cccc(Cl)c1)CC1CCC1
InChIInChI=1S/C16H25ClN2/c1-2-19(12-13-5-3-6-13)10-9-16(18)14-7-4-8-15(17)11-14/h4,7-8,11,13,16H,2-3,5-6,9-10,12,18H2,1H3
InChIKeyKEEYQYDGKPAYBG-UHFFFAOYSA-N
XLogP3.85
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-N'-(cyclobutylmethyl)-N'-ethylpropane-1,3-diamine
CID 107401589
1-(3-chlorophenyl)-N'-ethyl-N'-(2-methoxyethyl)propane-1,3-diamine
CID 55098411
1-(3-chlorophenyl)-N'-(2-ethoxyethyl)-N'-ethylpropane-1,3-diamine
CID 63691060
1-(2-chlorophenyl)-N'-(cyclopropylmethyl)-N'-ethylpropane-1,3-diamine
CID 63939293
N'-(cyclopropylmethyl)-1-(3-fluorophenyl)-N'-propylpropane-1,3-diamine
CID 62643649
1-(4-bromophenyl)-N'-(cyclopropylmethyl)-N'-ethylpropane-1,3-diamine
CID 63957100
N'-butan-2-yl-1-(3-chlorophenyl)-N'-ethylpropane-1,3-diamine
CID 55098796
1-(3-chlorophenyl)-N'-(1-cyclopropylethyl)-N'-methylpropane-1,3-diamine
CID 55098457
1-(3-chlorophenyl)-N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylpropane-1,3-diamine
CID 79310280
1-(3-chlorophenyl)-3-(3-ethylpiperidin-1-yl)propan-1-amine
CID 62629419
1-(3-chlorophenyl)-N'-(cyclopropylmethyl)-N-methyl-N'-propylpropane-1,3-diamine
CID 62630789
1-(4-chlorophenyl)-N'-(cyclobutylmethyl)-N,N'-diethylpropane-1,3-diamine
CID 107401588

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N'-(cyclobutylmethyl)-N'-ethylpropane-1,3-diamine?
The IUPAC name of 1-(3-chlorophenyl)-N'-(cyclobutylmethyl)-N'-ethylpropane-1,3-diamine (CID 107401696) is 1-(3-chlorophenyl)-N'-(cyclobutylmethyl)-N'-ethylpropane-1,3-diamine.
What is the SMILES notation for 1-(3-chlorophenyl)-N'-(cyclobutylmethyl)-N'-ethylpropane-1,3-diamine?
The canonical SMILES for 1-(3-chlorophenyl)-N'-(cyclobutylmethyl)-N'-ethylpropane-1,3-diamine is CCN(CCC(N)c1cccc(Cl)c1)CC1CCC1.
What is the InChIKey of 1-(3-chlorophenyl)-N'-(cyclobutylmethyl)-N'-ethylpropane-1,3-diamine?
The InChIKey is KEEYQYDGKPAYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-2-19(12-13-5-3-6-13)10-9-16(18)14-7-4-8-15(17)11-14/h4,7-8,11,13,16H,2-3,5-6,9-10,12,18H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-N'-(cyclobutylmethyl)-N'-ethylpropane-1,3-diamine?
1-(3-chlorophenyl)-N'-(cyclobutylmethyl)-N'-ethylpropane-1,3-diamine has a molecular weight of 280.84 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N'-(cyclobutylmethyl)-N'-ethylpropane-1,3-diamine is sourced from PubChem (CID 107401696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).